1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

C22H22ClN5O2S — CID 25332183

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cn3c(-c4ccc(Cl)cc4)n[nH]c3=S)CC2)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-15(29)16-4-8-19(9-5-16)26-10-12-27(13-11-26)20(30)14-28-21(24-25-22(28)31)17-2-6-18(23)7-3-17/h2-9H,10-14H2,1H3,(H,25,31)
InChIKeyYHSHEAKWSZIVSV-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (PubChem CID 25332183) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
PubChem CID25332183
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cn3c(-c4ccc(Cl)cc4)n[nH]c3=S)CC2)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-15(29)16-4-8-19(9-5-16)26-10-12-27(13-11-26)20(30)14-28-21(24-25-22(28)31)17-2-6-18(23)7-3-17/h2-9H,10-14H2,1H3,(H,25,31)
InChIKeyYHSHEAKWSZIVSV-UHFFFAOYSA-N
XLogP3.81
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 1458013
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 24545386
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 27800009
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 134012489
2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18278665
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
CID 53415782
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (CID 25332183) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)Cn3c(-c4ccc(Cl)cc4)n[nH]c3=S)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The InChIKey is YHSHEAKWSZIVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-15(29)16-4-8-19(9-5-16)26-10-12-27(13-11-26)20(30)14-28-21(24-25-22(28)31)17-2-6-18(23)7-3-17/h2-9H,10-14H2,1H3,(H,25,31).
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone has a molecular weight of 455.97 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is sourced from PubChem (CID 25332183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).